tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]carbamate

C13H24N2O3 — CID 105022135

IUPACtert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCC1CCC=CO1
InChIInChI=1S/C13H24N2O3/c1-13(2,3)18-12(16)15-8-7-14-10-11-6-4-5-9-17-11/h5,9,11,14H,4,6-8,10H2,1-3H3,(H,15,16)
InChIKeyJDOHPMJWDIANDE-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.79
Rot. Bonds5

About tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]carbamate

tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]carbamate (PubChem CID 105022135) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]carbamate
PubChem CID105022135
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nametert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCC1CCC=CO1
InChIInChI=1S/C13H24N2O3/c1-13(2,3)18-12(16)15-8-7-14-10-11-6-4-5-9-17-11/h5,9,11,14H,4,6-8,10H2,1-3H3,(H,15,16)
InChIKeyJDOHPMJWDIANDE-UHFFFAOYSA-N
XLogP1.79
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R,3S)-2-methyl-3,4-dihydro-2H-pyran-3-yl]carbamate
CID 45103018
tert-butyl N-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2,2-difluoropropyl]carbamate
CID 107095531
Tert-butyl ((3,4-dihydro-2H-pyran-2-yl)methyl)carbamate
CID 15728132
N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]acetamide
CID 62064884
N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]-2-methylpropanamide
CID 62066706
2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-N-ethylacetamide
CID 62066905
2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-N-propylacetamide
CID 62066906
2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethylurea
CID 83109324
2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl carbamate
CID 83202562
tert-butyl N-[(2S,3R)-2-methyl-3,4-dihydro-2H-pyran-3-yl]carbamate
CID 102171696
tert-butyl N-[(2S,3S)-2-methyl-3,4-dihydro-2H-pyran-3-yl]carbamate
CID 102171699
tert-butyl N-[4-(3,4-dihydro-2H-pyran-2-ylmethylamino)cyclohexyl]carbamate
CID 102613513

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]carbamate (CID 105022135) is tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNCC1CCC=CO1.
What is the InChIKey of tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]carbamate?
The InChIKey is JDOHPMJWDIANDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-13(2,3)18-12(16)15-8-7-14-10-11-6-4-5-9-17-11/h5,9,11,14H,4,6-8,10H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]carbamate?
tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]carbamate has a molecular weight of 256.35 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]carbamate is sourced from PubChem (CID 105022135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).